ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate

C16H15NO4 — CID 3416784

IUPACethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H15NO4/c1-2-21-16(20)12-4-6-13(7-5-12)17-10-11-3-8-14(18)15(19)9-11/h3-10,18-19H,2H2,1H3/b17-10+
InChIKeyJYSZQHQKMQKSFI-LICLKQGHSA-N
MW285.30 g/mol
LogP3.03
Rot. Bonds4

About ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate

ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate (PubChem CID 3416784) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
PubChem CID3416784
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H15NO4/c1-2-21-16(20)12-4-6-13(7-5-12)17-10-11-3-8-14(18)15(19)9-11/h3-10,18-19H,2H2,1H3/b17-10+
InChIKeyJYSZQHQKMQKSFI-LICLKQGHSA-N
XLogP3.03
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
ethyl 4-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzoate
CID 94832120
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 137068988
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate (CID 3416784) is ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate?
The InChIKey is JYSZQHQKMQKSFI-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-21-16(20)12-4-6-13(7-5-12)17-10-11-3-8-14(18)15(19)9-11/h3-10,18-19H,2H2,1H3/b17-10+.
What are the key properties of ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate?
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate has a molecular weight of 285.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 3416784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).